3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole

C39H31NO8S4 — CID 59745648

IUPAC3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole
SMILESCC(C)n1c2ccc(-c3sc(-c4scc5c4OCCO5)c4c3OCCO4)cc2c2cc(-c3sc(-c4scc5c4OCCO5)c4c3OCCO4)ccc21
InChIInChI=1S/C39H31NO8S4/c1-19(2)40-24-5-3-20(34-30-32(47-13-11-45-30)38(51-34)36-28-26(17-49-36)41-7-9-43-28)15-22(24)23-16-21(4-6-25(23)40)35-31-33(48-14-12-46-31)39(52-35)37-29-27(18-50-37)42-8-10-44-29/h3-6,15-19H,7-14H2,1-2H3
InChIKeyVFHVDPDJQIENFV-UHFFFAOYSA-N
MW769.94 g/mol
LogP10.37
Rot. Bonds5

About 3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole

3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole (PubChem CID 59745648) has the molecular formula C39H31NO8S4 and a molecular weight of 769.94 g/mol. Its IUPAC name is 3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole.

Molecular Properties

Compound Name3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole
PubChem CID59745648
Molecular FormulaC39H31NO8S4
Molecular Weight769.94 g/mol
Exact Mass769.09
IUPAC Name3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole
SMILESCC(C)n1c2ccc(-c3sc(-c4scc5c4OCCO5)c4c3OCCO4)cc2c2cc(-c3sc(-c4scc5c4OCCO5)c4c3OCCO4)ccc21
InChIInChI=1S/C39H31NO8S4/c1-19(2)40-24-5-3-20(34-30-32(47-13-11-45-30)38(51-34)36-28-26(17-49-36)41-7-9-43-28)15-22(24)23-16-21(4-6-25(23)40)35-31-33(48-14-12-46-31)39(52-35)37-29-27(18-50-37)42-8-10-44-29/h3-6,15-19H,7-14H2,1-2H3
InChIKeyVFHVDPDJQIENFV-UHFFFAOYSA-N
XLogP10.37
TPSA78.77 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.94
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole?
The IUPAC name of 3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole (CID 59745648) is 3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole.
What is the SMILES notation for 3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole?
The canonical SMILES for 3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole is CC(C)n1c2ccc(-c3sc(-c4scc5c4OCCO5)c4c3OCCO4)cc2c2cc(-c3sc(-c4scc5c4OCCO5)c4c3OCCO4)ccc21.
What is the InChIKey of 3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole?
The InChIKey is VFHVDPDJQIENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31NO8S4/c1-19(2)40-24-5-3-20(34-30-32(47-13-11-45-30)38(51-34)36-28-26(17-49-36)41-7-9-43-28)15-22(24)23-16-21(4-6-25(23)40)35-31-33(48-14-12-46-31)39(52-35)37-29-27(18-50-37)42-8-10-44-29/h3-6,15-19H,7-14H2,1-2H3.
What are the key properties of 3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole?
3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole has a molecular weight of 769.94 g/mol, XLogP of 10.37, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-9-propan-2-ylcarbazole is sourced from PubChem (CID 59745648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).